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lammps/examples/COUPLE/fortran_dftb/dftb_pin.hsd
e53583d9c652master

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dftb_pin.hsd
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Geometry = GenFormat {
64 S
C
1 1 7.099007 7.117657 7.119139
2 1 0.858709 0.867233 0.882294
3 1 1.772527 1.811776 7.120239
4 1 2.702145 2.681271 0.901362
5 1 0.017539 1.794455 1.788454
6 1 0.885593 2.694118 2.707994
7 1 1.795055 7.120787 1.777896
8 1 2.642849 0.868278 2.670699
9 1 0.016060 0.017156 3.568644
10 1 0.891891 0.896406 4.439286
11 1 1.766086 1.764402 3.550134
12 1 2.677349 2.648926 4.427174
13 1 0.010133 1.771283 5.342173
14 1 0.858153 2.653565 6.241596
15 1 1.804087 0.020636 5.353268
16 1 2.689680 0.907188 6.224575
17 1 0.017845 3.577563 7.113016
18 1 0.910027 4.459286 0.910286
19 1 1.766394 5.376046 0.015526
20 1 2.683727 6.220728 0.898553
21 1 0.003357 5.363423 1.774139
22 1 0.856735 6.238324 2.660213
23 1 1.761079 3.549776 1.797054
24 1 2.667227 4.463441 2.646074
25 1 7.132499 3.551558 3.599764
26 1 0.920387 4.482191 4.479257
27 1 1.772194 5.337132 3.555569
28 1 2.675010 6.251629 4.483124
29 1 0.005702 5.371095 5.351147
30 1 0.880807 6.249819 6.264231
31 1 1.793177 3.592396 5.369939
32 1 2.653179 4.463595 6.274044
33 1 3.557243 7.118913 0.026006
34 1 4.458971 0.889331 0.904950
35 1 5.367903 1.759757 7.104941
36 1 6.271565 2.658454 0.890168
37 1 3.591915 1.768681 1.793880
38 1 4.435612 2.662184 2.676722
39 1 5.371040 0.000196 1.783464
40 1 6.226453 0.886640 2.653384
41 1 3.583339 0.005449 3.600177
42 1 4.453692 0.909417 4.459713
43 1 5.314554 1.805409 3.584215
44 1 6.210181 2.642660 4.486206
45 1 3.545704 1.802745 5.365369
46 1 4.476660 2.701226 6.220451
47 1 5.332820 0.029557 5.347965
48 1 6.215725 0.915081 6.230289
49 1 3.536446 3.551469 7.106600
50 1 4.451181 4.426439 0.900180
51 1 5.368735 5.377996 7.109524
52 1 6.230666 6.220985 0.862175
53 1 3.596626 5.372822 1.797613
54 1 4.485613 6.221252 2.699652
55 1 5.364421 3.549838 1.796281
56 1 6.261739 4.459046 2.648152
57 1 3.588752 3.581054 3.581755
58 1 4.462342 4.467270 4.478800
59 1 5.355202 5.318323 3.556531
60 1 6.268570 6.259831 4.465795
61 1 3.588636 5.354278 5.362327
62 1 4.475747 6.263866 6.227803
63 1 5.331158 3.554349 5.318368
64 1 6.254581 4.436344 6.209681
0.0 0.0 0.0
7.13400000000000 0 0
0 7.13400000000000 0
0 0 7.13400000000000
}
Driver = {}
Hamiltonian = DFTB {
LAMMPS = Yes
SCC = No
MaxAngularMomentum = {
C = "p"
}
Charge = 0.0
Eigensolver = Standard {}
Filling = Fermi {
Temperature [Kelvin] = 298.0
IndependentKFilling = No
}
SlaterKosterFiles = Type2FileNames {
Prefix = "~/slako/mio-1-1/"
Separator = "-"
Suffix = ".skf"
LowerCaseTypeName = No
}
KPointsAndWeights = {
0.0000000000000 0.0000000000000 0.0000000000000 1.00000000000000
}
PolynomialRepulsive = {}
OldRepulsiveSum = No
OrbitalResolvedSCC = No
OldSKInterpolation = No
NoErep = No
Dispersion = {}
ThirdOrder = No
ThirdOrderFull = No
}
Options = {
CalculateForces = Yes
WriteDetailedOut = No
WriteBandOut = No
RandomSeed = 12345
MullikenAnalysis = No
WriteEigenvectors = No
WriteAutotestTag = No
WriteDetailedXML = No
WriteResultsTag = No
AtomResolvedEnergies = No
WriteHS = No
WriteRealHS = No
MinimiseMemoryUsage = No
ShowFoldedCoords = No
}
ParserOptions = {
ParserVersion = 3
WriteHSDInput = Yes
WriteXMLInput = No
StopAfterParsing = No
IgnoreUnprocessedNodes = No
}
Analysis = {
ProjectStates = {}
}
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